1-(3-hydroxypropyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 859984
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)CCCO
• Canonical SMILES: OCCCN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C15H21N3O2/c19-11-3-8-18-9-6-15(7-10-18)14(20)16-12-4-1-2-5-13(12)17-15/h1-2,4-5,17,19H,3,6-11H2,(H,16,20)
• InChIKey: KWLCMJHOKDWRGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxypropyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(3-hydroxypropyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(3-hydroxypropyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973293
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.989882
• LogD (pH = 7.4): -1.2743217
• Log P: 0.009874336
• 摩尔折射率: 81.2043 cm^3
• 极化性: 29.929327 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.44
• LOG S: -1.58
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3